[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate

C23H17ClF3NO3 — CID 11626523

IUPAC[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
SMILESO=C(OCc1ccc(Cl)c(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H17ClF3NO3/c24-20-9-8-16(12-19(20)23(25,26)27)14-31-22(30)18(11-15-5-2-1-3-6-15)21(29)17-7-4-10-28-13-17/h1-13,21,29H,14H2/b18-11-
InChIKeyJGZRAWZZHMWOGE-WQRHYEAKSA-N
MW447.84 g/mol
LogP5.61
Rot. Bonds6

About [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate

[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 11626523) has the molecular formula C23H17ClF3NO3 and a molecular weight of 447.84 g/mol. Its IUPAC name is [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
PubChem CID11626523
Molecular FormulaC23H17ClF3NO3
Molecular Weight447.84 g/mol
Exact Mass447.08
IUPAC Name[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
SMILESO=C(OCc1ccc(Cl)c(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H17ClF3NO3/c24-20-9-8-16(12-19(20)23(25,26)27)14-31-22(30)18(11-15-5-2-1-3-6-15)21(29)17-7-4-10-28-13-17/h1-13,21,29H,14H2/b18-11-
InChIKeyJGZRAWZZHMWOGE-WQRHYEAKSA-N
XLogP5.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate (CID 11626523) is [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate is O=C(OCc1ccc(Cl)c(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1.
What is the InChIKey of [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is JGZRAWZZHMWOGE-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H17ClF3NO3/c24-20-9-8-16(12-19(20)23(25,26)27)14-31-22(30)18(11-15-5-2-1-3-6-15)21(29)17-7-4-10-28-13-17/h1-13,21,29H,14H2/b18-11-.
What are the key properties of [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 447.84 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 11626523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).